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Fibrarecisin
- Family: Plantae - Bignoniaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Triterpene
| Canonical Smiles | OO[C@@H]1CC(C[C@@H](C1O)OO)C(=O)O[C@H]1CC[C@]2(C(C1(C)C)[C@H](C)C[C@@]1(C2CC[C@@]2(C1CC[C@@]1(C2CC(C)(C)CC1)C)C)C)C |
|---|---|
| InChI | InChI=1S/C38H64O7/c1-22-20-38(9)26-10-13-35(6)17-16-33(2,3)21-28(35)36(26,7)14-11-27(38)37(8)15-12-29(34(4,5)31(22)37)43-32(40)23-18-24(44-41)30(39)25(19-23)45-42/h22-31,39,41-42H,10-21H2,1-9H3/t22-,23?,24-,25+,26?,27?,28?,29+,30?,31?,35+,36-,37-,38+/m1/s1 |
| InChIKey | QOMQAEZNJKKPHR-QFWPNCROSA-N |
| Formula | C38H64O7 |
| HBA | 7 |
| HBD | 3 |
| MW | 632.92 |
| Rotatable Bonds | 4 |
| TPSA | 105.45 |
| LogP | 8.53 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 632.47 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Kigelia africana | Bignoniaceae | Plantae | — |
Showing of synonyms
Fibrarecisin
- Sidjui LS, Melong RR, et al. (2015). Triterpenes and Lignans from Kigelia africana. J App Pharm Sci, 2015, 5 (Suppl 2), 001-006. [View]
No compound-protein relationship available.
SMILES: C1CCCCC1C(=O)OC(CC2)CC(CC3)C2C4CCC(C5C34)C6C(CC5)CCCC6
Level: 1
Mol. Weight: 632.92 g/mol
SMILES: C1CCCC(CC2)C1C(C2C34)CCC3C5C(CC4)CCCC5
Level: 0
Mol. Weight: 632.92 g/mol
SMILES: C1CCCCC1
Level: 0
Mol. Weight: 632.92 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.14
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.880
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 11.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.240
- Plasma Protein Binding
- 101.38
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 0.710
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.780
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.480
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 7.120
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -24579.920
- Rat (Acute)
- 2.680
- Rat (Chronic Oral)
- 2.420
- Fathead Minnow
- 47.910
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 783.130
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 6.020
- Log(P)
- 7.77
- Log S
- -6.13
- Log(Vapor Pressure)
- -13.17
- Melting Point
- 246.25
- pKa Acid
- 7.77
- pKa Basic
- 5.99